Information card for entry 2200505

Structure parameters

• Formula: C11 H13 Cl N2 O5
• Calculated formula: C11 H13 Cl N2 O5
• SMILES: Clc1cc(N(=O)=O)c(cc1)C(=O)[O-].O1CC[NH2+]CC1
• Title of publication: Morpholinium 4-chloro-2-nitrobenzoate
• Authors of publication: Hiroyuki Ishida; Bilkish Rahman; Setsuo Kashino
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: o627 - o629
• a: 6.0475 ± 0.001 Å
• b: 25.808 ± 0.004 Å
• c: 8.6101 ± 0.001 Å
• α: 90°
• β: 101.853 ± 0.011°
• γ: 90°
• Cell volume: 1315.2 ± 0.3 ų
• Cell temperature: 299 K
• Ambient diffraction temperature: 299 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections: 1.19
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No